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At least 1,153 records · Page 64

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DOE OSTI2017

Measured Performance of a Varied Airflow Small-Diameter Duct System

This study tests the performance of a variable airflow small-diameter duct heating, ventilation, and air conditioning (HVAC) system in a new construction unoccupied low-load test house in Pittsburgh, Pennsylvania. The duct system was installed entirely in conditioned space and was operated from the winter through summer seasons. Measurements were collected on the in-room temperatures and energy consumed by the air handler and heat pump unit. Operation modes with three different volumes of airflow were compared to determine the ideal airflow scenario that maximizes room-to-room thermal uniformity while minimizing fan energy consumption. Black felt infrared imagery was used as a measure of diffuser throw and in-room air mixing. Measured results indicate the small-diameter, high velocity airflow system can provide comfort under some conditions. Solar heat gains resulted in southern rooms drifting beyond acceptable temperature limits. Insufficient airflow to some bedrooms also resulted in periods of potential discomfort. Homebuilders or HVAC contractors can use these results to assess whether this space conditioning strategy is an attractive alternative to a traditional duct system. The team performed a cost analysis of two duct system configurations: (1) a conventional diameter and velocity duct system, and (2) the small-diameter duct system. This work applies to both new and retrofit homes that have achieved a low heating and cooling density either by energy conservation or by operation in a mild climate with few heating or cooling degree days. Guidance is provided on cost trade-offs between the conventional duct system and the small-diameter duct system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1997

Conveying the 3D Shape of Transparent Surfaces Via Texture

Transparency can be a useful device for depicting multiple overlapping surfaces in a single image. The challenge is to render the transparent surfaces in such a way that their three-dimensional shape can be readily understood and their depth distance from underlying structures clearly perceived. This paper describes our investigations into the use of sparsely-distributed discrete, opaque texture as an 'artistic device' for more explicitly indicating the relative depth of a transparent surface and for communicating the essential features of its 3D shape in an intuitively meaningful and minimally occluding way. The driving application for this work is the visualization of layered surfaces in radiation therapy treatment planning data, and the technique is illustrated on transparent isointensity surfaces of radiation dose. We describe the perceptual motivation and artistic inspiration for defining a stroke texture that is locally oriented in the direction of greatest normal curvature (and in which individual strokes are of a length proportional to the magnitude of the curvature in the direction they indicate), and discuss several alternative methods for applying this texture to isointensity surfaces defined in a volume. We propose an experimental paradigm for objectively measuring observers' ability to judge the shape and depth of a layered transparent surface, in the course of a task relevant to the needs of radiotherapy treatment planning, and use this paradigm to evaluate the practical effectiveness of our approach through a controlled observer experiment based on images generated from actual clinical data.

Interrante, Victoria↗

NASA NTRS2007

Electro-Optical Modulator Bias Control Using Bipolar Pulses

An improved method has been devised for controlling the DC bias applied to an electro-optical crystal that is part of a Mach-Zehnder modulator that generates low-duty-cycle optical pulses for a pulse-position modulation (PPM) optical data-communication system. In such a system, it is desirable to minimize the transmission of light during the intervals between pulses, and for this purpose, it is necessary to maximize the extinction ratio of the modulator (the ratio between the power transmitted during an "on" period and the power transmitted during an "off" period). The present method is related to prior dither error feedback methods, but unlike in those methods, there is no need for an auxiliary modulation subsystem to generate a dithering signal. Instead, as described below, dither is effected through alternation of the polarity of the modulation signal. The upper part of Figure 1 schematically depicts a Mach-Zehnder modulator. The signal applied to the electro-optical crystal consists of a radio-frequency modulating pulse signal, VRF, superimposed on a DC bias Vbias. Maximum extinction occurs during the off (VRF = 0) period if Vbias is set at a value that makes the two optical paths differ by an odd integer multiple of a half wavelength so that the beams traveling along the two paths interfere destructively at the output beam splitter. Assuming that the modulating pulse signal VRF has a rectangular waveform, maximum transmission occurs during the "on" period if the amplitude of VRF is set to a value, V , that shifts the length of the affected optical path by a half wavelength so that now the two beams interfere constructively at the output beam splitter. The modulating pulse signal is AC-coupled from an amplifier to the electro-optical crystal. Sometimes, two successive pulses occur so close in time that the operating point of the amplifier drifts, one result being that there is not enough time for the signal level to return to ground between pulses. Also, the difference between the optical-path lengths can drift with changes in temperature and other spurious effects. The effects of both types of drift are suppressed in the present method, in which one takes advantage of the fact that when Vbias is set at the value for maximum extinction, equal-magnitude positive and negative pulses applied to the electro-optical crystal produce equal output light pulses.

Farr, William↗

NASA NTRS2014

Portable Intravenous Fluid Production Device For Ground Use Project

Several medical conditions require the administration of intravenous (IV) fluids,but limitations of mass, volume, shelf-life, transportation, and local resources can restrict the availability of these important fluids. Such limitations are expected in long-duration space exploration missions and in remote or austere places on Earth. This design uses regular drinking water that is pumped through two filters to produce, in minutes, sterile, ultrapure water that meets the stringent quality standards of the United States Pharmacopeia for Water for Injection (Total Bacteria, Conductivity, Endo - toxins, Total Organic Carbon). The device weighs 2.2 lb (1 kg) and is 10 in. long, 5 in. wide, and 3 in. high (≈25, 13, and 7.5 cm, respectively) in its storage configuration. This handheld device produces one liter of medical-grade water in 21 minutes. Total production capacity for this innovation is expected to be in the hundreds of liters. The device contains one battery powered electric mini-pump. Alternatively, a manually powered pump can be attached and used. Drinking water enters the device from a source water bag, flows through two filters, and final sterile production water exits into a sealed, medical-grade collection bag. The collection bag contains pre-placed crystalline salts to mix with product water to form isotonic intravenous medical solutions. Alternatively, a hypertonic salt solution can be injected into a filled bag. The filled collection bag is detached from the device and is ready for use or storage. This device currently contains one collection bag, but a manifold of several pre-attached bags or replacement of single collection bags under sterile needle technique is possible for the production of multiple liters. The entire system will be flushed, sealed, and radiation-sterilized. Operation of the device is easy and requires minimal training. Drinking water is placed into the collection bag. Inline stopcock flow valves at the source and collection bags are opened, and the mini-pump is turned on by a switch to begin fluid flow. When the collection bag is completely filled with the medical- grade water, the pump can be turned off. The pump is designed so it cannot pump air, and overfilling of the collection bag with fluid is avoided by placing an equal amount of water in the source bag. Backflow is avoided by inline check valves. The filled collection bag is disconnected from its tubing and is ready for use. The source bag can be refilled for production of multiple liters, or the source bag can be replaced with an input tube that can be placed in a larger potable water source if the device is attended. The device functions in all orientations independent of any gravity fields. In addition to creating IV fluids, the device produces medical-grade water, which can be used for mixing with medications for injection, reconstituting freeze-dried blood products for injection, or for wound hydration or irrigation. Potential worldwide use is expected with medical activities in environments that have limited resources, storage, or resupply such as in military field operations, humanitarian relief efforts, submarines, commercial cruise ships, etc.

Technology Portfolio System↗

DOE OSTI2011

Life Cycle Assessment of a Parabolic Trough Concentrating Solar Power Plant and Impacts of Key Design Alternatives: Preprint

Climate change and water scarcity are important issues for today's power sector. To inform capacity expansion decisions, hybrid life cycle assessment is used to evaluate a reference design of a parabolic trough concentrating solar power (CSP) facility located in Daggett, California, along four sustainability metrics: life cycle greenhouse gas (GHG) emissions, water consumption, cumulative energydemand (CED), and energy payback time (EPBT). This wet-cooled, 103 MW plant utilizes mined nitrate salts in its two-tank, thermal energy storage (TES) system. Design alternatives of dry-cooling, a thermocline TES, and synthetically-derived nitrate salt are evaluated. During its life cycle, the reference CSP plant is estimated to emit 26 g CO2eq per kWh, consume 4.7 L/kWh of water, and demand 0.40 MJeq/kWh of energy, resulting in an EPBT of approximately 1 year. The dry-cooled alternative is estimated to reduce life cycle water consumption by 77% but increase life cycle GHG emissions and CED by 8%. Synthetic nitrate salts may increase life cycle GHG emissions by 52% compared to mined. Switching from two-tank to thermocline TES configuration reduces life cycle GHG emissions, mostsignificantly for plants using synthetically-derived nitrate salts. CSP can significantly reduce GHG emissions compared to fossil-fueled generation; however, dry-cooling may be required in many locations to minimize water consumption.

14 SOLAR ENERGY↗

DOE OSTI2017

Building America Case Study: High-Velocity Small-Diameter Duct System, Pittsburgh, Pennsylvania

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Building America Case Study: High-Velocity Small-Diameter Duct System, Pittsburgh, Pennsylvania

Building America↗

DOE OSTI2018

Transient Reactor Test Facility (TREAT) Low Enriched Uranium (LEU) Conversion Progress

The National Nuclear Security Administration Office of Material Management and Minimization (NNSA M3) is working towards converting the Transient Reactor Test Facility (TREAT) located at the Idaho National Laboratory (INL) from its original high-enriched uranium (HEU) core to a low-enriched uranium (LEU) core. TREAT reactor operations were restarted in November of 2017 and data obtained from the initial testing will be used to validate the existing ANL reactor modeling. Fuel block development has progressed with the completion of 2 and 4 inch crack free surrogate fuel blocks. Alternative fabrication methods for the fuel blocks continue to be explored and are showing promising results. Additionally, cladding oxidation studies have been performed and analyzed to initiate the down selection of cladding material to be used for the TREAT LEU fuel elements. This paper describes the current status of the above mentioned activities, and discusses the anticipated path forward for the conversion program as it progresses toward a final fuel design and fuel fabrication process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Engineering the pathway for succinate production

This invention relates to biocatalysts for the efficient production of succinic acid and/or other products from renewable biological feedstocks. The biocatalysts have a very high efficiency for the growth-coupled production of succinic acid and/or other products from carbohydrate feed stocks as a result of both genetic manipulation and metabolic evolution. More specifically, certain biocatalysts of the present invention produce succinic acid at high titers and yields in mineral salts media during simple pH-controlled batch fermentation without the addition of any exogenous genetic material. The genetic manipulations of the present invention are concerned with energy-conserving strategies coupled with the elimination of alternative routes for NADH oxidation other than the routes for succinic acid production. The biocatalysts contain glucose-repressed gluconeogenic phosphoenolpyruvate carboxykinase (pck) derepressed by genetic modifications and a genetically-inactivated phosphotransferase system. In terms of succinic acid production efficiency, the biocatalysts of the present invention are functionally equivalent to succinate producing rumen bacteria such as Actinobacillus succinogens and Mannheimia succiniproducens, with one difference: that the biocatalysts are able to achieve this high level of succinic acid production in a minimal salt medium with carbohydrate source, as opposed to the requirement for a rich medium for succinic acid production by rumen bacteria.

Zhang, Xueli↗

DOE OSTI2022

Multimodal Freight Energy Model for Emerging Freight Technology Analysis

While freight movement represents a small portion of the volume in the transportation sector, they are a critical contributor for energy consumed in that sector. To reduce logistics costs, energy consumption and negative environmental impact, emerging technologies, such as digitalization of logistics and alternative powertrain, have been developed and extended applications in freight. These trends are expected to grow and provide opportunities for greater efficiencies in freight movement and corresponding energy use. Still, the complexity of freight systems present challenges in evaluating these benefits, especially in the multimodal inter-city freight. Addressing the research need, this paper develops a multimodal freight energy modeling framework for the analysis of emerging freight technology scenarios. The framework is a bi-level optimization problem: network cost minimization problem (lower-level) and energy minimization problem (upper-level). The lower-level problem is a mode-path assignment problem in multimodal inter-city freight networks, where commodity-specific congestion effects on trans-shipment links are considered. For this model, an inverse modeling approach is applied to infer parameters of the lower-level model. The upper-level problem is designed to search for an optimal scenario that has the lowest energy consumption among different levels of technology applications. The proposed model is empirically tested to analyze truck load-pooling and multimodal load-pooling scenarios through stand-alone and mixed applications using freight shipments originating from or destined to the Chicago region. This framework can be used to explore the impact of emerging freight technologies on mode-path freight flow and energy consumption in the national multimodal freight network.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Iodate Reduction by Shewanella oneidensis Requires Genes Encoding an Extracellular Dimethylsulfoxide Reductase

Microbial iodate (IO 3 – ) reduction is a major component of the iodine biogeochemical reaction network in anaerobic marine basins and radioactive iodine-contaminated subsurface environments. Alternative iodine remediation technologies include microbial reduction of IO 3 – to iodide (I – ) and microbial methylation of I – to volatile gases. The metal reduction pathway is required for anaerobic IO 3 – respiration by the gammaproteobacterium Shewanella oneidensis . However, the terminal IO 3 – reductase and additional enzymes involved in the S. oneidensis IO 3 – electron transport chain have not yet been identified. In this study, gene deletion mutants deficient in four extracellular electron conduits (EECs; Δ mtrA , Δ mtrA -Δ mtrDEF , Δ mtrA -Δ dmsEF , Δ mtr A-ΔSO4360) and DMSO reductase (Δ dmsB ) of S. oneidensis were constructed and examined for anaerobic IO 3 – reduction activity with either 20 mM lactate or formate as an electron donor. IO 3 – reduction rate experiments were conducted under anaerobic conditions in defined minimal medium amended with 250 μM IO 3 – as anaerobic electron acceptor. Only the Δ mtrA mutant displayed a severe deficiency in IO 3 – reduction activity with lactate as the electron donor, which suggested that the EEC-associated decaheme cytochrome was required for lactate-dependent IO 3 – reduction. The Δ mtrA -Δ dmsEF triple mutant displayed a severe deficiency in IO 3 – reduction activity with formate as the electron donor, whereas Δ mtrA -Δ mtrDEF and Δ mtr A-ΔSO4360 retained moderate IO 3 – reduction activity, which suggested that the EEC-associated dimethylsulfoxide (DMSO) reductase membrane-spanning protein DmsE, but not MtrA, was required for formate-dependent IO 3 – reduction. Furthermore, gene deletion mutant Δ dmsB (deficient in the extracellular terminal DMSO reductase protein DmsB) and wild-type cells grown with tungsten replacing molybdenum (a required co-factor for DmsA catalytic activity) in defined growth medium were unable to reduce IO 3 – with either lactate or formate as the electron donor, which indicated that the DmsAB complex functions as an extracellular IO 3 – terminal reductase for both electron donors. Results of this study provide complementary genetic and phenotypic evidence that the extracellular DMSO reductase complex DmsAB of S. oneidensis displays broad substrate specificity and reduces IO 3 – as an alternate terminal electron acceptor.

, Shewanella oneidensis↗

DOE OSTI2022

Improving Abundance Estimates of Spring–Summer Snake River Chinook Salmon for Fisheries Management

Abstract The Columbia River basin is home to a run of spring–summer Chinook Salmon Oncorhynchus tshawytscha that returns to the Snake River drainage of Idaho, Oregon, and Washington in the Pacific Northwest. Historically, the run was one of the more productive throughout the Columbia River basin. However, Snake River spring–summer Chinook Salmon have experienced declines in abundance due to overfishing, habitat degradation, and dams. Several stocks are listed as threatened under the U.S. Endangered Species Act and are supported by mitigation hatcheries funded by Idaho Power Company, the Lower Snake River Compensation Plan, and the Bonneville Power Administration. To maximize tribal and state harvest of returning hatchery adults, minimize impacts on wild fish, and ensure that enough hatchery fish return to meet broodstock needs, careful fisheries management is required. Since 2008, managers have used hatchery adults, PIT-tagged as juveniles and detected at Lower Granite Dam, to generate adult abundance estimates. In season, these estimates inform state and tribal harvest shares and ensure that broodstock needs are met. Postseason, they provide smolt-to-adult survival and return rates. Since 2012, parentage-based tagging (PBT) has provided an alternative method to estimate stock- and age-specific returns at Lower Granite Dam, since returning hatchery adults sampled at Lower Granite Dam can be assigned to their parents. We compared stock-specific abundance estimates between PIT- and PBT-derived methodologies for return years 2016–2019. Across all years, PIT tag estimates accounted for 65% of the PBT-based estimates at Lower Granite Dam across all age-groups and release sites combined. This underrepresentation across all groups equated to 49,833 fish that were not accounted for in PIT tag abundance estimates. It is clear that PBT-based estimates should aide in-season harvest management and postseason run reconstruction to avoid the known bias of estimates from PIT tags, especially during years of low returns when increased accuracy is critical.

Coykendall, D. Katharine (ORCID:0000000211482397)↗

DOE OSTI2025

Mitigating Crack Formation When Using High Oxygen Permeability Ionomer in PEMFC Catalyst Layers

High oxygen permeability ionomers (HOPIs) are being developed as an alternative to conventional perfluorosulfonic (PFSA) ionomers for cathodes in proton exchange membrane fuel cells (PEMFCs). HOPIs aim to reduce local oxygen transport resistance, improving performance and reducing degradation as the catalyst loses surface area. However, HOPIs' more rigid, 3D backbone leads to increased crack density in the cathode, potentially causing accelerated degradation. This study investigates crack formation in HOPI-based and PFSA-bound catalyst layers (CLs). We conducted a comprehensive parametric study to identify conditions and catalyst slurry components that minimize cracking. CLs were fabricated with various ionomer and catalyst types, under different relative humidity (RH) levels, solids weight percentages, solvent ratios, and ionomer-to-carbon ratios (I/C). Results show that HOPI-based CLs exhibit less cracking when fabricated under low RH conditions, with lower solids weight percentage, higher alcohol content, and lower I/C. Additionally, catalysts with low/medium surface area carbon supports show less cracking than those with high surface area carbon supports.

08 HYDROGEN↗

DOE OSTI2022

Hydrogen Energy Storage Integrated with a Combined Cycle Plant

A project is being developed that will build upon the existing infrastructure and resources at the Intermountain Power Project (IPP) site to provide reliable, dispatchable energy and to support the transmission of renewable energy resources while transitioning to an economical green energy future. The concept study depicted in this report outlines a techno-economic optimization to fulfill the demand for 30% vol hydrogen co-firing in the IPP 840 MW advanced class combined cycle power plant. In an initial step, a site assessment concluded the site has sufficient land available to co-locate a hydrogen production and storage facility. The team evaluated and defined a scalable concept that considered technology characteristics, including input and output models to be used for optimization purposes. The concept for the hydrogen production and storage system integrates multiple technologies, to determine system size and scalable approach, for each of the technologies evaluated, the team defined component and subcomponent sizes, minimum and maximum capacity, modularity, component utility consumption (electric, water), component flexibility and servicing, layout, and technology status, as well as technology alternatives. For hydrogen generation, the project considers Siemens Energy’s Silyzer-300 (S300) technology, a 17.5 MW modular Proton Exchange Membrane (PEM) electrolyzer. For the S300 configuration, the team determined that three S300 arrays, or approximately 1,000 kg/hr, per block would yield a compact block design. This configuration results in a fairly wide and flexible arrangement that fits well into the spaces available at the site. Therefore, the overall design approach is based on multiple identical blocks of 3 arrays to minimize engineering cost and optimize constructability. In parallel, a transmission screening study was conducted to determine any potential transmission constraints from the energy sources that could feed the hydrogen production equipment. The study results show that minimum transmission constraints would be encountered to deliver 400 MW renewable generation from southern California, or south-central Wyoming. At last, the techno-economic analysis concluded that a scenario that uses solar and wind power yields the lowest levelized cost of hydrogen (LCOH 2 ) production and the lowest cost per tonne of CO 2 reduced. In this optimized scenario, the hydrogen production plant was determined as 6,201 kg/hr and the hydrogen storage (underground cavern) was determined as 4,600 tonnes. The resulting capacity factor for the hydrogen production plant was 66.33% with 8,745 operating hours in one year. This techno-economic analysis provided various options for integrating hydrogen storage at the Intermountain Power Plant site to co-fire the CCPP units. The results provide insightful data about the magnitude of capacity needed and the economics of producing hydrogen and reducing CO 2 emissions.

08 HYDROGEN↗

NASA NTRS2005

Making AlN(x) Tunnel Barriers Using a Low-Energy Nitrogen-Ion Beam

A technique based on accelerating positive nitrogen ions onto an aluminum layer has been demonstrated to be effective in forming thin (<2 nm thick) layers of aluminum nitride (AlN(x)) for use as tunnel barriers in Nb/Al-AlN(x)/Nb superconductor/insulator/ superconductor (SIS) Josephson junctions. AlN(x) is the present material of choice for tunnel barriers because, to a degree greater than that of any other suitable material, it offers the required combination of low leakage current at high current density and greater thermal stability. While ultra-thin AlN films with good thickness and stoichiometry control are easily formed using techniques such as reactive molecular beam epitaxy and chemical vapor deposition, growth temperatures of 900 C are necessary for the dissociative adsorption of nitrogen from either nitrogen (N2) or ammonia (NH3). These growth temperatures are prohibitively high for the formation of tunnel barriers on Nb films because interfacial reactions at temperatures as low as 200 to 300 C degrade device properties. Heretofore, deposition by reactive sputtering and nitridation of thin Al layers with DC and RF nitrogen plasmas have been successfully used to form AlN barriers in SIS junctions. However, precise control over critical current density Jc has proven to be a challenge, as is attaining adequate process reproducibility from system to system. The present ion-beam technique is an alternative to the plasma or reactive sputtering techniques as it provides a highly controlled arrival of reactive species, independent of the electrical conditions of the substrate or vacuum chamber. Independent and accurate control of parameters such as ion energy, flux, species, and direction promises more precise control of film characteristics such as stoichiometry and thickness than is the case with typical plasma processes. In particular, the background pressure during ion-beam nitride growth is 2 or 3 orders of magnitude lower, minimizing the formation of compounds with contaminants, which is critical in devices the performance of which is dictated by interfacial characteristics. In addition, the flux of incoming species can be measured in situ using ion probes so that the dose can be controlled accurately. The apparatus used in the present ion-beam technique includes a vacuum chamber containing a commercial collimated- ion-beam source, a supply of nitrogen and argon, and an ion probe for measuring the ion dose. Either argon or nitrogen can be used as the feed gases for the ion source, depending on whether cleaning of the substrate or growth of the nitride, respectively, is desired. Once the Nb base electrode and Al proximity layer have been deposited, the N2 gas line to the ion beam is vented and purged, and the ion-source is turned on until a stable discharge is obtained. The substrate is moved over the ion-beam source to expose the Al surface layer to the ion beam (see figure) for a specified duration for the formation of the nitride tunnel barrier. Next, the Nb counter-electrode layer is deposited on the nitride surface layer. The Nb/Al- AlN(x)/Nb-trilayer-covered substrate is then patterned into individual devices by use of conventional integrated-circuit processing techniques.

Kaul, Anupama↗

NASA NTRS2010

Optimized FPGA Implementation of Multi-Rate FIR Filters Through Thread Decomposition

Multirate (decimation/interpolation) filters are among the essential signal processing components in spaceborne instruments where Finite Impulse Response (FIR) filters are often used to minimize nonlinear group delay and finite-precision effects. Cascaded (multi-stage) designs of Multi-Rate FIR (MRFIR) filters are further used for large rate change ratio, in order to lower the required throughput while simultaneously achieving comparable or better performance than single-stage designs. Traditional representation and implementation of MRFIR employ polyphase decomposition of the original filter structure, whose main purpose is to compute only the needed output at the lowest possible sampling rate. In this paper, an alternative representation and implementation technique, called TD-MRFIR (Thread Decomposition MRFIR), is presented. The basic idea is to decompose MRFIR into output computational threads, in contrast to a structural decomposition of the original filter as done in the polyphase decomposition. Each thread represents an instance of the finite convolution required to produce a single output of the MRFIR. The filter is thus viewed as a finite collection of concurrent threads. The technical details of TD-MRFIR will be explained, first showing its applicability to the implementation of downsampling, upsampling, and resampling FIR filters, and then describing a general strategy to optimally allocate the number of filter taps. A particular FPGA design of multi-stage TD-MRFIR for the L-band radar of NASA's SMAP (Soil Moisture Active Passive) instrument is demonstrated; and its implementation results in several targeted FPGA devices are summarized in terms of the functional (bit width, fixed-point error) and performance (time closure, resource usage, and power estimation) parameters.

DSP↗

DOE OSTI2012

Enhanced High Temperature Performance of NOx Reduction Catalyst Materials

Two primary NOx after-treatment technologies have been recognized as the most promising approaches for meeting stringent NOx emission standards for diesel vehicles within the Environmental Protection Agency’s (EPA’s) 2007/2010 mandated limits, NOx Storage Reduction (NSR) and NH3 selective catalytic reduction (SCR); both are, in fact being commercialized for this application. However, in looking forward to 2015 and beyond with expected more stringent regulations, the continued viability of the NSR technology for controlling NOx emissions from lean-burn engines such as diesels will require at least two specific, significant and inter-related improvements. First, it is important to reduce system costs by, for example, minimizing the precious metal content while maintaining, even improving, performance and long-term stability. A second critical need for future NSR systems, as well as for NH3 SCR, will be significantly improved higher and lower temperature performance and stability. Furthermore, these critically needed improvements will contribute significantly to minimizing the impacts to fuel economy of incorporating these after-treatment technologies on lean-burn vehicles. To meet these objectives will require, at a minimum an improved scientific understanding of the following things: i) the various roles for the precious and coinage metals used in these catalysts; ii) the mechanisms for these various roles; iii) the effects of high temperatures on the active metal performance in their various roles; iv) mechanisms for higher temperature NOx storage performance for modified and/or alternative storage materials; v) the interactions between the precious metals and the storage materials in both optimum NOx storage performance and long term stability; vi) the sulfur adsorption and regeneration mechanisms for NOx reduction materials; vii) materials degradation mechanisms in CHA-based NH3 SCR catalysts. The objective of this CRADA project between PNNL and Cummins, Inc. is to develop a fundamental understanding of the above-listed issues. Model catalysts that are based on literature formulations are the focus of the work being carried out at PNNL. In addition, the performance and stability of more realistic high temperature NSR catalysts, supplied by JM, are being studied in order to provide baseline data for the model catalysts that are, again, based on formulations described in the open literature. For this short summary, we will primarily highlight representative results from our recent studies of the stability of candidate high temperature NSR materials.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2019

Data-driven material models for atomistic simulation

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and find accurate parametrizations for potentials using traditional approaches. Machine learning has emerged as an effective alternative approach to develop accurate and robust interatomic potentials. Beginning with a very general model form, the potential is learned directly from a database of electronic structure calculations and therefore can be viewed as a multiscale link between quantum and classical atomistic simulations. Risk of inaccurate extrapolation exists outside the narrow range of time and length scales where the two methods can be directly compared. Here, we use the spectral neighbor analysis potential (SNAP) and show how a fit can be produced with minimal interpolation errors which is also robust in extrapolating beyond training. To demonstrate the approach, we have developed a tungsten-beryllium potential suitable for the full range of binary compositions. Subsequently, large-scale molecular dynamics simulations were performed of high energy Be atom implantation onto the (001) surface of solid tungsten. The machine learned W-Be potential generates a population of implantation structures consistent with quantum calculations of defect formation energies. A very shallow ( < 2 nm ) average Be implantation depth is predicted which may explain ITER diverter degradation in the presence of beryllium.

36 MATERIALS SCIENCE↗